6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C23H23F6N5O7 — CID 155852896

IUPAC6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2C[C@H]3[C@@H](CCOc4ccc(C#N)cn4)CO[C@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O3.2C2HF3O2/c1-25-19-6-17(22-12-23-19)24-9-15-14(11-27-16(15)10-24)4-5-26-18-3-2-13(7-20)8-21-18;2*3-2(4,5)1(6)7/h2-3,6,8,12,14-16H,4-5,9-11H2,1H3;2*(H,6,7)/t14-,15-,16-;;/m0../s1
InChIKeyWPYZLOLTKSDDJM-SLIQCDJCSA-N
MW595.45 g/mol
LogP2.94
Rot. Bonds6

About 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852896) has the molecular formula C23H23F6N5O7 and a molecular weight of 595.45 g/mol. Its IUPAC name is 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852896
Molecular FormulaC23H23F6N5O7
Molecular Weight595.45 g/mol
Exact Mass595.15
IUPAC Name6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2C[C@H]3[C@@H](CCOc4ccc(C#N)cn4)CO[C@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O3.2C2HF3O2/c1-25-19-6-17(22-12-23-19)24-9-15-14(11-27-16(15)10-24)4-5-26-18-3-2-13(7-20)8-21-18;2*3-2(4,5)1(6)7/h2-3,6,8,12,14-16H,4-5,9-11H2,1H3;2*(H,6,7)/t14-,15-,16-;;/m0../s1
InChIKeyWPYZLOLTKSDDJM-SLIQCDJCSA-N
XLogP2.94
TPSA167.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155852896) is 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2C[C@H]3[C@@H](CCOc4ccc(C#N)cn4)CO[C@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WPYZLOLTKSDDJM-SLIQCDJCSA-N. The full InChI is InChI=1S/C19H21N5O3.2C2HF3O2/c1-25-19-6-17(22-12-23-19)24-9-15-14(11-27-16(15)10-24)4-5-26-18-3-2-13(7-20)8-21-18;2*3-2(4,5)1(6)7/h2-3,6,8,12,14-16H,4-5,9-11H2,1H3;2*(H,6,7)/t14-,15-,16-;;/m0../s1.
What are the key properties of 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).